Receptor
PDB id Resolution Class Description Source Keywords
6GTV 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF A FIMH*DSG COMPLEX FROM E.COLI F18 WITH TRIMANNOSE ESCHERICHIA COLI F18+ TYPE I PILUS CATCH-BOND CELL ADHESION LECTIN UPEC INFECMANNOSE
Ref.: BINDING OF THE BACTERIAL ADHESIN FIMH TO ITS NATURA MULTIVALENT HIGH-MANNOSE TYPE GLYCAN TARGETS. J.AM.CHEM.SOC. V. 141 936 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1PE B:101;
 Invalid;
 none;
 submit data
238.278 C10 H22 O6 C(COC...
PEG A:301;
A:303;
C:304;
C:305;
A:302;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
MAN MAN MAN E:1;
 Valid;
 none;
 submit data
502.422 n/a O(CC1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4XOE 2.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF A FIMH*DSG COMPLEX FROM E.COLI F18 WITH HEPTYL ALPHA-D-MANNOPYRANNOSIDE ESCHERICHIA COLI O6:K15:H31 TYPE I PILUS CATCH-BOND CELL ADHESION LECTIN UPEC BACTEADHESION UTI MANNOSE ISOMERASE
Ref.: CATCH-BOND MECHANISM OF THE BACTERIAL ADHESIN FIMH. NAT COMMUN V. 7 10738 2016
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4XOE Kd = 9.9 uM KGM C13 H26 O6 CCCCCCCO[C....
2 6GU0 Kd = 0.000023 M MMA MAN n/a n/a
3 6GTV - MAN MAN MAN n/a n/a
4 6GTZ Kd = 0.000023 M MMA MAN n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4XOE Kd = 9.9 uM KGM C13 H26 O6 CCCCCCCO[C....
2 6GU0 Kd = 0.000023 M MMA MAN n/a n/a
3 6GTV - MAN MAN MAN n/a n/a
4 6GTZ Kd = 0.000023 M MMA MAN n/a n/a
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4XOE Kd = 9.9 uM KGM C13 H26 O6 CCCCCCCO[C....
2 6GU0 Kd = 0.000023 M MMA MAN n/a n/a
3 6GTV - MAN MAN MAN n/a n/a
4 6GTZ Kd = 0.000023 M MMA MAN n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MAN MAN MAN; Similar ligands found: 59
No: Ligand ECFP6 Tc MDL keys Tc
1 MAN MAN MAN 1 1
2 BMA MAN MAN 0.777778 0.970588
3 BGC BGC BGC BGC 0.621622 0.970588
4 MAN MAN MAN MAN MAN MAN MAN 0.6125 0.970588
5 GAL SO4 GAL 0.583333 0.68
6 GAL GLA 0.578125 0.970588
7 MMA MAN MAN 0.540541 0.916667
8 BGC BGC BGC BGC BGC 0.536232 0.970588
9 BGC BGC BGC 0.536232 0.970588
10 BGC BGC BGC BGC BGC BGC BGC 0.536232 0.970588
11 BGC BGC BGC BGC BGC BGC 0.536232 0.970588
12 GLC BGC BGC BGC 0.536232 0.970588
13 BGC GLC GLC GLC GLC 0.529412 0.970588
14 BGC GLC GLC GLC GLC GLC 0.529412 0.970588
15 BGC GLC GLC 0.5 0.970588
16 GLC GLC GLC GLC GLC 0.493671 0.970588
17 BGC GLC GLC GLC 0.493671 0.970588
18 MAN MAN MAN MAN MAN MAN MAN MAN 0.483871 0.871795
19 MAN MAN BMA 0.480519 0.916667
20 MAN BMA MAN MAN MAN MAN MAN 0.472527 0.916667
21 BMA MAN MAN MAN 0.46988 0.891892
22 BMA BMA BMA BMA GLA 0.469136 0.970588
23 MAN MAN M6P 0.469136 0.809524
24 NAG BMA MAN MAN MAN MAN MAN 0.465909 0.846154
25 BMA MAN MAN MAN MAN 0.465116 0.916667
26 GLC GLC GLC 0.4625 0.916667
27 BMA MAN MAN NAG GAL NAG 0.46 0.673469
28 GCU BGC 0.453333 0.942857
29 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.451219 0.970588
30 AHR AHR AHR AHR AHR AHR 0.449275 0.833333
31 AHR AHR AHR AHR 0.449275 0.833333
32 AHR AHR AHR AHR AHR 0.449275 0.833333
33 AHR AHR 0.447761 0.833333
34 H1M MAN MAN 0.445783 0.846154
35 BQZ 0.439394 0.882353
36 MAN MAN MAN NAG NAG 0.430108 0.673469
37 BGC GAL GLA 0.428571 0.970588
38 BGC BGC BGC BGC BGC BGC BGC BGC 0.425 0.970588
39 GLC BGC FUC GAL 0.425 0.942857
40 BGC FUC GAL 0.425 0.942857
41 NAG NAG MAN MAN MAN 0.424242 0.673469
42 NAG BMA MAN MAN MAN MAN 0.42268 0.717391
43 MAN BMA BMA BMA BMA BMA BMA 0.418919 0.970588
44 GLC GLC GLC GLC BGC GLC GLC 0.418919 0.970588
45 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.418919 0.970588
46 BMA NGT MAN MAN 0.416667 0.647059
47 GAL NAG GAL 0.413793 0.717391
48 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.411765 0.717391
49 A2G GAL NAG 0.411111 0.673469
50 BGC BGC BGC XYS BGC XYS 0.411111 0.916667
51 MMA MAN 0.410959 0.916667
52 MBG GAL 0.410959 0.916667
53 MAN AML MAN MAN MAN MAN MAN MAN MAN 0.408163 0.804878
54 1GN ACY GAL 1GN BGC ACY GAL BGC 0.408163 0.673469
55 MAN MAN MAN GLC 0.402439 0.970588
56 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.402174 0.916667
57 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.402174 0.916667
58 BGC BGC BGC BGC BGC XYS 0.402174 0.916667
59 NAG GAL BGC GAL 0.4 0.717391
Similar Ligands (3D)
Ligand no: 1; Ligand: MAN MAN MAN; Similar ligands found: 1
No: Ligand Similarity coefficient
1 YZ0 MAN Z4Y 0.9447
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XOE; Ligand: KGM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4xoe.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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